N-[3-(1,3-benzodioxol-5-yl)propyl]-6,7-difluoroquinazolin-4-amine

C18H15F2N3O2 — CID 70103205

IUPACN-[3-(1,3-benzodioxol-5-yl)propyl]-6,7-difluoroquinazolin-4-amine
SMILESFc1cc2ncnc(NCCCc3ccc4c(c3)OCO4)c2cc1F
InChIInChI=1S/C18H15F2N3O2/c19-13-7-12-15(8-14(13)20)22-9-23-18(12)21-5-1-2-11-3-4-16-17(6-11)25-10-24-16/h3-4,6-9H,1-2,5,10H2,(H,21,22,23)
InChIKeyBXCQYXTUAFWLPU-UHFFFAOYSA-N
MW343.33 g/mol
LogP3.68
Rot. Bonds5

About N-[3-(1,3-benzodioxol-5-yl)propyl]-6,7-difluoroquinazolin-4-amine

N-[3-(1,3-benzodioxol-5-yl)propyl]-6,7-difluoroquinazolin-4-amine (PubChem CID 70103205) has the molecular formula C18H15F2N3O2 and a molecular weight of 343.33 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yl)propyl]-6,7-difluoroquinazolin-4-amine.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yl)propyl]-6,7-difluoroquinazolin-4-amine
PubChem CID70103205
Molecular FormulaC18H15F2N3O2
Molecular Weight343.33 g/mol
Exact Mass343.11
IUPAC NameN-[3-(1,3-benzodioxol-5-yl)propyl]-6,7-difluoroquinazolin-4-amine
SMILESFc1cc2ncnc(NCCCc3ccc4c(c3)OCO4)c2cc1F
InChIInChI=1S/C18H15F2N3O2/c19-13-7-12-15(8-14(13)20)22-9-23-18(12)21-5-1-2-11-3-4-16-17(6-11)25-10-24-16/h3-4,6-9H,1-2,5,10H2,(H,21,22,23)
InChIKeyBXCQYXTUAFWLPU-UHFFFAOYSA-N
XLogP3.68
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-(1,3-benzodioxol-5-yl)propyl]-6,7-difluoroquinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine
CID 10448853
6-[3-(1,3-benzodioxol-5-yl)propyl]quinazolin-4-amine
CID 123826343
N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine;6-fluoro-N-[2-(4-methylphenyl)ethyl]quinazolin-4-amine;methane
CID 160516491
4-N-(1,3-benzodioxol-5-ylmethyl)quinazoline-4,6-diamine
CID 89036055
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methylpyrimidin-4-amine;hydrochloride
CID 74220633
N-(1,3-benzodioxol-5-ylmethyl)-2-methylpyrazolo[4,3-g]quinazolin-5-amine
CID 20953887
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]quinazolin-4-amine;hydrochloride
CID 24845741
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methoxypropyl)pyrimidine-4,5,6-triamine
CID 22542548
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-ethylpyrimidin-4-amine;hydrochloride
CID 162332013
6-(1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)quinazolin-4-amine
CID 44968239
6,7-difluoro-N-[2-(2-nitrophenyl)ethyl]quinazolin-4-amine
CID 91643496
2-[3-(1,3-benzodioxol-5-yl)propylamino]ethanol
CID 171619202

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yl)propyl]-6,7-difluoroquinazolin-4-amine?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yl)propyl]-6,7-difluoroquinazolin-4-amine (CID 70103205) is N-[3-(1,3-benzodioxol-5-yl)propyl]-6,7-difluoroquinazolin-4-amine.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yl)propyl]-6,7-difluoroquinazolin-4-amine?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yl)propyl]-6,7-difluoroquinazolin-4-amine is Fc1cc2ncnc(NCCCc3ccc4c(c3)OCO4)c2cc1F.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yl)propyl]-6,7-difluoroquinazolin-4-amine?
The InChIKey is BXCQYXTUAFWLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O2/c19-13-7-12-15(8-14(13)20)22-9-23-18(12)21-5-1-2-11-3-4-16-17(6-11)25-10-24-16/h3-4,6-9H,1-2,5,10H2,(H,21,22,23).
What are the key properties of N-[3-(1,3-benzodioxol-5-yl)propyl]-6,7-difluoroquinazolin-4-amine?
N-[3-(1,3-benzodioxol-5-yl)propyl]-6,7-difluoroquinazolin-4-amine has a molecular weight of 343.33 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yl)propyl]-6,7-difluoroquinazolin-4-amine is sourced from PubChem (CID 70103205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).